BBQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C32 | sing | 1.43Å | 1.42Å | |
| C32 | C30 | sing | 1.53Å | 1.52Å | |
| C32 | C31 | sing | 1.53Å | 1.52Å | |
| C30 | O6 | sing | 1.43Å | 1.40Å | |
| O6 | B | sing | 1.36Å | 1.35Å | |
| C31 | O8 | sing | 1.43Å | 1.42Å | |
| O8 | B | sing | 1.37Å | 1.35Å | |
| B | O5 | sing | 1.37Å | 1.35Å | |
| B | C18 | sing | 1.61Å | 1.58Å | |
| O5 | C20 | sing | 1.43Å | 1.40Å | |
| C20 | C19 | sing | 1.55Å | 1.52Å | |
| C19 | C18 | sing | 1.56Å | 1.54Å | |
| C18 | N3 | sing | 1.46Å | 1.45Å | |
| N3 | C17 | sing | 1.35Å | 1.34Å | |
| C17 | O4 | doub | 1.21Å | 1.23Å | |
| C17 | C16 | sing | 1.51Å | 1.54Å | |
| C16 | N2 | sing | 1.47Å | 1.48Å | |
| C16 | C15 | sing | 1.54Å | 1.54Å | |
| N2 | C12 | sing | 1.35Å | 1.36Å | |
| N2 | C13 | sing | 1.47Å | 1.46Å | |
| C12 | C5 | sing | 1.51Å | 1.56Å | |
| C12 | O3 | doub | 1.21Å | 1.22Å | |
| C5 | N1 | sing | 1.46Å | 1.46Å | |
| C5 | C2 | sing | 1.53Å | 1.57Å | |
| N1 | C6 | sing | 1.35Å | 1.34Å | |
| C6 | O2 | sing | 1.35Å | 1.31Å | |
| C6 | O1 | doub | 1.21Å | 1.19Å | |
| O2 | C7 | sing | 1.45Å | 1.43Å | |
| C7 | C8 | sing | 1.54Å | 1.53Å | |
| C7 | C11 | sing | 1.55Å | 1.55Å | |
| C8 | C9 | sing | 1.54Å | 1.53Å | |
| C9 | C10 | sing | 1.54Å | 1.53Å | |
| C10 | C11 | sing | 1.55Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | C4 | sing | 1.53Å | 1.55Å | |
| C15 | C14 | sing | 1.55Å | 1.54Å | |
| C14 | C13 | sing | 1.55Å | 1.52Å | |
| C14 | O7 | sing | 1.43Å | 1.42Å | |
| O7 | C21 | sing | 1.35Å | 1.40Å | |
| C21 | N4 | sing | 1.32Å | 1.37Å | Aromatic |
| C21 | C29 | doub | 1.41Å | 1.43Å | Aromatic |
| N4 | C22 | doub | 1.33Å | 1.36Å | Aromatic |
| C22 | C23 | sing | 1.36Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.41Å | 1.41Å | Aromatic |
| C24 | C29 | sing | 1.42Å | 1.42Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.43Å | Aromatic |
| C29 | C28 | sing | 1.40Å | 1.42Å | Aromatic |
| C25 | C26 | doub | 1.36Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.42Å | Aromatic |
| C27 | C28 | doub | 1.36Å | 1.41Å | Aromatic |
| O9 | H9 | sing | 0.97Å | 0.95Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C4 | H43C | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C32 | C30 | 113.8° | 109.7° |
| O9 | C32 | C31 | 109.1° | 109.7° |
| C32 | O9 | H9 | 109.5° | 114.0° |
| O9 | C32 | H32 | 105.7° | 109.7° |
| C30 | C32 | C31 | 106.0° | 108.4° |
| C32 | C30 | O6 | 104.5° | 108.6° |
| C30 | C32 | H32 | 108.8° | 109.7° |
| C32 | C30 | H301 | 111.1° | 109.6° |
| C32 | C30 | H302 | 112.2° | 109.7° |
| C32 | C31 | O8 | 105.4° | 108.6° |
| C31 | C32 | H32 | 113.6° | 109.7° |
| C32 | C31 | H311 | 110.9° | 109.6° |
| C32 | C31 | H312 | 111.7° | 109.6° |
| C30 | O6 | B | 128.1° | 114.0° |
| O6 | C30 | H301 | 111.2° | 109.5° |
| O6 | C30 | H302 | 112.2° | 109.6° |
| O6 | B | O8 | 111.6° | 110.7° |
| O6 | B | O5 | 111.3° | 110.1° |
| O6 | B | C18 | 107.2° | 109.3° |
| C31 | O8 | B | 118.2° | 114.0° |
| O8 | C31 | H311 | 110.9° | 109.6° |
| O8 | C31 | H312 | 111.7° | 109.6° |
| O8 | B | O5 | 110.5° | 110.1° |
| O8 | B | C18 | 113.0° | 109.2° |
| O5 | B | C18 | 102.9° | 107.4° |
| B | O5 | C20 | 118.1° | 111.5° |
| B | C18 | C19 | 104.4° | 101.2° |
| B | C18 | N3 | 108.6° | 111.1° |
| B | C18 | H18 | 113.2° | 111.0° |
| O5 | C20 | C19 | 102.0° | 106.0° |
| O5 | C20 | H201 | 112.0° | 110.2° |
| O5 | C20 | H202 | 113.6° | 110.1° |
| C20 | C19 | C18 | 104.7° | 100.2° |
| C19 | C20 | H201 | 112.0° | 110.1° |
| C19 | C20 | H202 | 113.6° | 110.1° |
| C20 | C19 | H191 | 111.1° | 111.2° |
| C20 | C19 | H192 | 112.1° | 111.2° |
| C19 | C18 | N3 | 109.4° | 111.1° |
| C19 | C18 | H18 | 112.5° | 111.1° |
| C18 | C19 | H191 | 111.1° | 111.3° |
| C18 | C19 | H192 | 112.1° | 111.2° |
| C18 | N3 | C17 | 122.6° | 120.0° |
| N3 | C18 | H18 | 108.5° | 111.0° |
| C18 | N3 | H3 | 118.7° | 120.0° |
| N3 | C17 | O4 | 127.7° | 120.0° |
| N3 | C17 | C16 | 115.1° | 120.0° |
| C17 | N3 | H3 | 118.7° | 120.0° |
| O4 | C17 | C16 | 117.0° | 120.0° |
| C17 | C16 | N2 | 108.6° | 109.9° |
| C17 | C16 | C15 | 110.8° | 109.8° |
| C17 | C16 | H16 | 107.4° | 109.9° |
| N2 | C16 | C15 | 103.7° | 107.3° |
| C16 | N2 | C12 | 122.2° | 125.6° |
| C16 | N2 | C13 | 112.7° | 108.7° |
| N2 | C16 | H16 | 114.2° | 109.9° |
| C16 | C15 | C14 | 104.0° | 103.0° |
| C15 | C16 | H16 | 112.1° | 110.0° |
| C16 | C15 | H151 | 111.3° | 110.8° |
| C16 | C15 | H152 | 112.5° | 110.7° |
| C12 | N2 | C13 | 125.1° | 125.7° |
| N2 | C12 | C5 | 118.6° | 120.0° |
| N2 | C12 | O3 | 122.5° | 120.0° |
| N2 | C13 | C14 | 102.4° | 104.9° |
| N2 | C13 | H131 | 111.9° | 110.4° |
| N2 | C13 | H132 | 113.4° | 110.4° |
| C5 | C12 | O3 | 118.8° | 120.0° |
| C12 | C5 | N1 | 104.8° | 109.4° |
| C12 | C5 | C2 | 117.4° | 109.5° |
| C12 | C5 | H5 | 108.3° | 109.5° |
| N1 | C5 | C2 | 112.1° | 109.5° |
| C5 | N1 | C6 | 118.6° | 120.0° |
| N1 | C5 | H5 | 114.1° | 109.5° |
| C5 | N1 | H1 | 120.7° | 120.0° |
| C5 | C2 | C1 | 108.3° | 109.5° |
| C5 | C2 | C3 | 114.9° | 109.5° |
| C5 | C2 | C4 | 109.6° | 109.5° |
| C2 | C5 | H5 | 100.4° | 109.5° |
| N1 | C6 | O2 | 115.1° | 120.0° |
| N1 | C6 | O1 | 124.2° | 120.0° |
| C6 | N1 | H1 | 120.7° | 120.0° |
| O2 | C6 | O1 | 120.4° | 120.0° |
| C6 | O2 | C7 | 119.0° | 117.0° |
| O2 | C7 | C8 | 106.6° | 110.5° |
| O2 | C7 | C11 | 111.0° | 110.5° |
| O2 | C7 | H7 | 109.5° | 110.4° |
| C8 | C7 | C11 | 106.6° | 104.2° |
| C7 | C8 | C9 | 104.1° | 106.6° |
| C8 | C7 | H7 | 113.6° | 110.4° |
| C7 | C8 | H81C | 111.3° | 110.0° |
| C7 | C8 | H82C | 112.5° | 110.0° |
| C7 | C11 | C10 | 106.4° | 102.8° |
| C11 | C7 | H7 | 109.5° | 110.7° |
| C7 | C11 | H111 | 110.5° | 110.7° |
| C7 | C11 | H112 | 111.1° | 110.8° |
| C8 | C9 | C10 | 104.8° | 106.6° |
| C9 | C8 | H81C | 111.3° | 110.0° |
| C9 | C8 | H82C | 112.5° | 110.1° |
| C8 | C9 | H91C | 111.0° | 110.1° |
| C8 | C9 | H92C | 112.0° | 110.0° |
| C9 | C10 | C11 | 105.1° | 104.1° |
| C10 | C9 | H91C | 111.0° | 110.0° |
| C10 | C9 | H92C | 112.0° | 110.0° |
| C9 | C10 | H101 | 111.0° | 110.5° |
| C9 | C10 | H102 | 111.9° | 110.5° |
| C10 | C11 | H111 | 110.5° | 110.8° |
| C10 | C11 | H112 | 111.1° | 110.8° |
| C11 | C10 | H101 | 111.0° | 110.5° |
| C11 | C10 | H102 | 111.9° | 110.5° |
| C1 | C2 | C3 | 108.3° | 109.5° |
| C1 | C2 | C4 | 108.0° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.4° |
| C2 | C1 | H12C | 109.5° | 109.4° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| C3 | C2 | C4 | 107.5° | 109.5° |
| C2 | C3 | H31C | 109.5° | 109.5° |
| C2 | C3 | H32C | 109.5° | 109.5° |
| C2 | C3 | H33C | 109.5° | 109.5° |
| C2 | C4 | H41C | 109.5° | 109.5° |
| C2 | C4 | H42C | 109.5° | 109.5° |
| C2 | C4 | H43C | 109.4° | 109.5° |
| C15 | C14 | C13 | 103.9° | 101.5° |
| C15 | C14 | O7 | 110.8° | 111.0° |
| C14 | C15 | H151 | 111.3° | 110.7° |
| C14 | C15 | H152 | 112.5° | 110.7° |
| C15 | C14 | H14 | 110.4° | 111.0° |
| C13 | C14 | O7 | 103.6° | 111.0° |
| C14 | C13 | H131 | 111.9° | 110.4° |
| C14 | C13 | H132 | 113.4° | 110.4° |
| C13 | C14 | H14 | 117.0° | 111.0° |
| C14 | O7 | C21 | 117.7° | 117.0° |
| O7 | C14 | H14 | 110.7° | 111.0° |
| O7 | C21 | N4 | 121.9° | 120.2° |
| O7 | C21 | C29 | 118.4° | 120.1° |
| N4 | C21 | C29 | 119.6° | 119.7° |
| C21 | N4 | C22 | 121.0° | 122.7° |
| C21 | C29 | C24 | 119.7° | 118.5° |
| C21 | C29 | C28 | 121.1° | 122.1° |
| N4 | C22 | C23 | 121.6° | 121.9° |
| N4 | C22 | H22 | 119.2° | 119.0° |
| C22 | C23 | C24 | 119.0° | 118.8° |
| C23 | C22 | H22 | 119.2° | 119.0° |
| C22 | C23 | H23 | 120.5° | 120.6° |
| C23 | C24 | C29 | 118.9° | 118.3° |
| C23 | C24 | C25 | 120.7° | 122.2° |
| C24 | C23 | H23 | 120.5° | 120.6° |
| C29 | C24 | C25 | 120.3° | 119.5° |
| C24 | C29 | C28 | 119.2° | 119.4° |
| C24 | C25 | C26 | 119.6° | 119.5° |
| C24 | C25 | H25 | 120.2° | 120.2° |
| C29 | C28 | C27 | 120.7° | 119.5° |
| C29 | C28 | H28 | 119.6° | 120.2° |
| C25 | C26 | C27 | 120.3° | 121.0° |
| C26 | C25 | H25 | 120.2° | 120.3° |
| C25 | C26 | H26 | 119.8° | 119.5° |
| C26 | C27 | C28 | 119.6° | 121.1° |
| C27 | C26 | H26 | 119.8° | 119.5° |
| C26 | C27 | H27 | 120.2° | 119.4° |
| C27 | C28 | H28 | 119.6° | 120.3° |
| C28 | C27 | H27 | 120.2° | 119.5° |
| H301 | C30 | H302 | 105.8° | 109.8° |
| H311 | C31 | H312 | 106.4° | 109.8° |
| H201 | C20 | H202 | 103.9° | 110.2° |
| H191 | C19 | H192 | 105.8° | 111.2° |
| H151 | C15 | H152 | 105.4° | 110.8° |
| H131 | C13 | H132 | 104.2° | 110.3° |
| H81C | C8 | H82C | 105.4° | 110.1° |
| H111 | C11 | H112 | 107.2° | 110.8° |
| H91C | C9 | H92C | 106.0° | 110.0° |
| H101 | C10 | H102 | 106.1° | 110.6° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.4° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H31C | C3 | H33C | 109.5° | 109.4° |
| H32C | C3 | H33C | 109.5° | 109.4° |
| H41C | C4 | H42C | 109.4° | 109.5° |
| H41C | C4 | H43C | 109.5° | 109.4° |
| H42C | C4 | H43C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C32 | C30 | C31 | 119.9° | 119.8° |
| O9 | C32 | C30 | H32 | 117.6° | 120.5° |
| O9 | C32 | C31 | H32 | 117.6° | 120.6° |
| O9 | C32 | C30 | O6 | 176.0° | 171.4° |
| O9 | C32 | C31 | O8 | 170.4° | 171.4° |
| O9 | C32 | C30 | H301 | 56.0° | 51.8° |
| O9 | C32 | C30 | H302 | 62.2° | 68.8° |
| O9 | C32 | C31 | H311 | 50.4° | 68.8° |
| O9 | C32 | C31 | H312 | 68.1° | 51.7° |
| C30 | C32 | C31 | H32 | 119.4° | 119.7° |
| C32 | C30 | O6 | H301 | 120.0° | 119.7° |
| C32 | C30 | O6 | H302 | 121.8° | 119.8° |
| C32 | C30 | O6 | B | 41.5° | 57.4° |
| C30 | C32 | C31 | O8 | 66.7° | 51.7° |
| C30 | C32 | O9 | H9 | 32.0° | 180.0° |
| C32 | C30 | H301 | H302 | 122.0° | 120.5° |
| C30 | C32 | C31 | H311 | 173.3° | 171.4° |
| C30 | C32 | C31 | H312 | 54.9° | 68.0° |
| C31 | C32 | C30 | O6 | 56.0° | 51.7° |
| C32 | C31 | O8 | H311 | 120.0° | 119.8° |
| C32 | C31 | O8 | H312 | 121.5° | 119.7° |
| C32 | C31 | O8 | B | 58.9° | 57.4° |
| C31 | C32 | O9 | H9 | 150.1° | 61.1° |
| C31 | C32 | C30 | H301 | 64.0° | 68.0° |
| C31 | C32 | C30 | H302 | 177.9° | 171.4° |
| C32 | C31 | H311 | H312 | 121.7° | 120.4° |
| C30 | O6 | B | O8 | 30.5° | 61.2° |
| C30 | O6 | B | O5 | 93.5° | 60.8° |
| C30 | O6 | B | C18 | 154.7° | 178.5° |
| O6 | C30 | C32 | H32 | 66.5° | 68.0° |
| O6 | C30 | H301 | H302 | 122.0° | 120.4° |
| O6 | B | O8 | C31 | 37.8° | 61.2° |
| O6 | B | O8 | O5 | 124.4° | 122.0° |
| O6 | B | O8 | C18 | 120.9° | 120.4° |
| O6 | B | O5 | C18 | 114.5° | 118.9° |
| O6 | B | O5 | C20 | 96.8° | 116.0° |
| O6 | B | C18 | C19 | 119.1° | 139.6° |
| O6 | B | C18 | N3 | 124.2° | 102.4° |
| B | O6 | C30 | H301 | 78.5° | 62.3° |
| B | O6 | C30 | H302 | 163.3° | 177.2° |
| O6 | B | C18 | H18 | 3.6° | 21.6° |
| C31 | O8 | B | O5 | 86.6° | 60.8° |
| C31 | O8 | B | C18 | 158.7° | 178.5° |
| O8 | C31 | C32 | H32 | 52.8° | 68.0° |
| O8 | C31 | H311 | H312 | 121.7° | 120.4° |
| O8 | B | O5 | C18 | 120.9° | 118.8° |
| O8 | B | O5 | C20 | 138.5° | 121.7° |
| O8 | B | C18 | C19 | 117.5° | 99.2° |
| O8 | B | C18 | N3 | 0.8° | 18.8° |
| B | O8 | C31 | H311 | 178.9° | 177.2° |
| B | O8 | C31 | H312 | 62.6° | 62.3° |
| O8 | B | C18 | H18 | 119.8° | 142.8° |
| B | O5 | C20 | C19 | 29.0° | 25.4° |
| O5 | B | C18 | C19 | 1.6° | 20.1° |
| O5 | B | C18 | N3 | 118.3° | 138.1° |
| O5 | B | C18 | H18 | 121.1° | 97.9° |
| B | O5 | C20 | H201 | 149.0° | 144.5° |
| B | O5 | C20 | H202 | 93.7° | 93.7° |
| C18 | B | O5 | C20 | 17.7° | 2.9° |
| B | C18 | C19 | C20 | 17.3° | 32.6° |
| B | C18 | C19 | N3 | 116.1° | 118.0° |
| B | C18 | C19 | H18 | 123.2° | 118.0° |
| B | C18 | N3 | H18 | 123.5° | 124.0° |
| B | C18 | N3 | C17 | 117.6° | 105.0° |
| B | C18 | C19 | H191 | 102.7° | 85.2° |
| B | C18 | C19 | H192 | 139.1° | 150.3° |
| B | C18 | N3 | H3 | 62.4° | 75.1° |
| O5 | C20 | C19 | H201 | 120.0° | 119.2° |
| O5 | C20 | C19 | H202 | 122.6° | 119.1° |
| O5 | C20 | C19 | C18 | 26.2° | 36.4° |
| O5 | C20 | H201 | H202 | 123.0° | 121.7° |
| O5 | C20 | C19 | H191 | 93.8° | 81.4° |
| O5 | C20 | C19 | H192 | 148.0° | 154.1° |
| C20 | C19 | C18 | H191 | 120.0° | 117.7° |
| C20 | C19 | C18 | H192 | 121.8° | 117.7° |
| C20 | C19 | C18 | N3 | 133.4° | 150.6° |
| C20 | C19 | C18 | H18 | 105.9° | 85.4° |
| C19 | C20 | H201 | H202 | 123.0° | 121.7° |
| C20 | C19 | H191 | H192 | 121.9° | 124.5° |
| C19 | C18 | N3 | H18 | 123.1° | 124.1° |
| C19 | C18 | N3 | C17 | 129.0° | 143.2° |
| C18 | C19 | C20 | H201 | 146.2° | 155.5° |
| C18 | C19 | C20 | H202 | 96.5° | 82.7° |
| C18 | C19 | H191 | H192 | 122.0° | 124.6° |
| C19 | C18 | N3 | H3 | 51.0° | 36.8° |
| C18 | N3 | C17 | H3 | 180.0° | 179.9° |
| C18 | N3 | C17 | O4 | 15.5° | 0.0° |
| C18 | N3 | C17 | C16 | 158.3° | 179.9° |
| N3 | C18 | C19 | H191 | 13.4° | 32.8° |
| N3 | C18 | C19 | H192 | 104.8° | 91.7° |
| N3 | C17 | O4 | C16 | 173.7° | 179.9° |
| N3 | C17 | C16 | N2 | 135.9° | 180.0° |
| N3 | C17 | C16 | C15 | 110.9° | 62.2° |
| C17 | N3 | C18 | H18 | 5.9° | 19.1° |
| N3 | C17 | C16 | H16 | 11.9° | 58.9° |
| O4 | C17 | C16 | N2 | 38.6° | 0.1° |
| O4 | C17 | C16 | C15 | 74.6° | 117.9° |
| O4 | C17 | N3 | H3 | 164.5° | 179.9° |
| O4 | C17 | C16 | H16 | 162.6° | 121.0° |
| C17 | C16 | N2 | C15 | 117.9° | 119.4° |
| C17 | C16 | N2 | H16 | 119.8° | 121.0° |
| C17 | C16 | C15 | H16 | 120.0° | 121.1° |
| C17 | C16 | N2 | C12 | 63.5° | 59.5° |
| C17 | C16 | N2 | C13 | 117.0° | 120.4° |
| C17 | C16 | C15 | C14 | 137.4° | 97.2° |
| C16 | C17 | N3 | H3 | 21.7° | 0.0° |
| C17 | C16 | C15 | H151 | 17.4° | 21.1° |
| C17 | C16 | C15 | H152 | 100.6° | 144.4° |
| N2 | C16 | C15 | H16 | 123.6° | 119.5° |
| C16 | N2 | C12 | C13 | 179.4° | 179.9° |
| C16 | N2 | C12 | C5 | 168.2° | 174.7° |
| C16 | N2 | C12 | O3 | 14.6° | 5.4° |
| N2 | C16 | C15 | C14 | 21.0° | 22.2° |
| C16 | N2 | C13 | C14 | 22.6° | 24.1° |
| N2 | C16 | C15 | H151 | 99.0° | 140.5° |
| N2 | C16 | C15 | H152 | 143.0° | 96.2° |
| C16 | N2 | C13 | H131 | 142.6° | 94.7° |
| C16 | N2 | C13 | H132 | 99.9° | 143.0° |
| C15 | C16 | N2 | C12 | 178.6° | 178.9° |
| C15 | C16 | N2 | C13 | 0.9° | 1.1° |
| C16 | C15 | C14 | H151 | 120.0° | 118.4° |
| C16 | C15 | C14 | H152 | 122.0° | 118.4° |
| C16 | C15 | C14 | C13 | 35.0° | 35.4° |
| C16 | C15 | C14 | O7 | 75.7° | 153.5° |
| C16 | C15 | H151 | H152 | 122.2° | 123.3° |
| C16 | C15 | C14 | H14 | 161.2° | 82.6° |
| N2 | C12 | C5 | O3 | 177.3° | 180.0° |
| N2 | C12 | C5 | N1 | 130.7° | 143.5° |
| N2 | C12 | C5 | C2 | 104.2° | 96.5° |
| C12 | N2 | C13 | C14 | 156.9° | 155.8° |
| C12 | N2 | C16 | H16 | 56.3° | 61.5° |
| C12 | N2 | C13 | H131 | 36.9° | 85.3° |
| C12 | N2 | C13 | H132 | 80.6° | 36.9° |
| N2 | C12 | C5 | H5 | 8.5° | 23.5° |
| C13 | N2 | C12 | C5 | 12.4° | 5.3° |
| C13 | N2 | C12 | O3 | 164.8° | 174.7° |
| N2 | C13 | C14 | C15 | 34.8° | 37.0° |
| N2 | C13 | C14 | H131 | 120.0° | 118.9° |
| N2 | C13 | C14 | H132 | 122.5° | 118.9° |
| N2 | C13 | C14 | O7 | 81.2° | 155.1° |
| C13 | N2 | C16 | H16 | 123.2° | 118.5° |
| N2 | C13 | H131 | H132 | 122.8° | 122.3° |
| N2 | C13 | C14 | H14 | 156.7° | 81.0° |
| C12 | C5 | N1 | C2 | 128.4° | 120.0° |
| C12 | C5 | N1 | H5 | 118.3° | 120.0° |
| C12 | C5 | C2 | H5 | 117.1° | 120.0° |
| C12 | C5 | N1 | C6 | 85.9° | 155.1° |
| C12 | C5 | C2 | C1 | 179.6° | 60.5° |
| C12 | C5 | C2 | C3 | 58.4° | 179.5° |
| C12 | C5 | C2 | C4 | 62.8° | 59.5° |
| C12 | C5 | N1 | H1 | 94.0° | 25.1° |
| O3 | C12 | C5 | N1 | 46.7° | 36.5° |
| O3 | C12 | C5 | C2 | 78.4° | 83.5° |
| O3 | C12 | C5 | H5 | 168.8° | 156.5° |
| N1 | C5 | C2 | H5 | 121.5° | 120.1° |
| C5 | N1 | C6 | H1 | 180.0° | 179.9° |
| C5 | N1 | C6 | O2 | 169.2° | 180.0° |
| C5 | N1 | C6 | O1 | 5.3° | 0.0° |
| N1 | C5 | C2 | C1 | 58.2° | 179.6° |
| N1 | C5 | C2 | C3 | 63.0° | 59.5° |
| N1 | C5 | C2 | C4 | 175.8° | 60.5° |
| C2 | C5 | N1 | C6 | 145.7° | 85.0° |
| C5 | C2 | C1 | C3 | 125.2° | 120.0° |
| C5 | C2 | C1 | C4 | 118.7° | 120.0° |
| C5 | C2 | C3 | C4 | 122.3° | 120.0° |
| C2 | C5 | N1 | H1 | 34.4° | 94.9° |
| C5 | C2 | C1 | H11C | 4.2° | 55.1° |
| C5 | C2 | C1 | H12C | 124.2° | 175.0° |
| C5 | C2 | C1 | H13C | 115.8° | 64.9° |
| C5 | C2 | C3 | H31C | 161.0° | 60.0° |
| C5 | C2 | C3 | H32C | 41.0° | 180.0° |
| C5 | C2 | C3 | H33C | 79.0° | 60.0° |
| C5 | C2 | C4 | H41C | 167.8° | 60.0° |
| C5 | C2 | C4 | H42C | 72.2° | 180.0° |
| C5 | C2 | C4 | H43C | 47.8° | 60.0° |
| N1 | C6 | O2 | O1 | 174.7° | 180.0° |
| N1 | C6 | O2 | C7 | 169.9° | 180.0° |
| C6 | N1 | C5 | H5 | 32.4° | 35.1° |
| C6 | O2 | C7 | C8 | 160.9° | 150.0° |
| C6 | O2 | C7 | C11 | 83.4° | 95.3° |
| O2 | C6 | N1 | H1 | 10.8° | 0.1° |
| C6 | O2 | C7 | H7 | 37.5° | 27.5° |
| O1 | C6 | O2 | C7 | 15.4° | 0.0° |
| O1 | C6 | N1 | H1 | 174.7° | 179.9° |
| O2 | C7 | C8 | C11 | 118.6° | 118.7° |
| O2 | C7 | C8 | H7 | 120.7° | 122.4° |
| O2 | C7 | C11 | H7 | 121.0° | 122.6° |
| O2 | C7 | C8 | C9 | 94.0° | 142.3° |
| O2 | C7 | C11 | C10 | 111.3° | 156.6° |
| O2 | C7 | C8 | H81C | 26.0° | 23.0° |
| O2 | C7 | C8 | H82C | 144.0° | 98.4° |
| O2 | C7 | C11 | H111 | 128.6° | 85.0° |
| O2 | C7 | C11 | H112 | 9.8° | 38.3° |
| C8 | C7 | C11 | H7 | 123.3° | 118.7° |
| C7 | C8 | C9 | H81C | 120.0° | 119.3° |
| C7 | C8 | C9 | H82C | 122.0° | 119.3° |
| C7 | C8 | C9 | C10 | 35.9° | 0.0° |
| C8 | C7 | C11 | C10 | 4.4° | 38.0° |
| C7 | C8 | H81C | H82C | 122.2° | 121.4° |
| C8 | C7 | C11 | H111 | 115.6° | 156.3° |
| C8 | C7 | C11 | H112 | 125.5° | 80.4° |
| C7 | C8 | C9 | H91C | 84.1° | 119.3° |
| C7 | C8 | C9 | H92C | 157.6° | 119.3° |
| C11 | C7 | C8 | C9 | 24.6° | 23.6° |
| C7 | C11 | C10 | C9 | 17.7° | 38.0° |
| C7 | C11 | C10 | H111 | 120.0° | 118.3° |
| C7 | C11 | C10 | H112 | 121.2° | 118.4° |
| C11 | C7 | C8 | H81C | 144.7° | 95.7° |
| C11 | C7 | C8 | H82C | 97.4° | 142.9° |
| C7 | C11 | H111 | H112 | 121.2° | 123.3° |
| C7 | C11 | C10 | H101 | 137.7° | 156.6° |
| C7 | C11 | C10 | H102 | 103.9° | 80.7° |
| C8 | C9 | C10 | H91C | 120.0° | 119.3° |
| C8 | C9 | C10 | H92C | 121.7° | 119.3° |
| C8 | C9 | C10 | C11 | 33.3° | 23.6° |
| C9 | C8 | C7 | H7 | 145.3° | 95.3° |
| C9 | C8 | H81C | H82C | 122.2° | 121.4° |
| C8 | C9 | H91C | H92C | 121.9° | 121.4° |
| C8 | C9 | C10 | H101 | 153.3° | 142.3° |
| C8 | C9 | C10 | H102 | 88.3° | 95.0° |
| C9 | C10 | C11 | H101 | 120.0° | 118.6° |
| C9 | C10 | C11 | H102 | 121.6° | 118.7° |
| C10 | C9 | C8 | H81C | 155.9° | 119.3° |
| C10 | C9 | C8 | H82C | 86.1° | 119.2° |
| C9 | C10 | C11 | H111 | 137.7° | 156.3° |
| C9 | C10 | C11 | H112 | 103.4° | 80.4° |
| C10 | C9 | H91C | H92C | 121.9° | 121.3° |
| C9 | C10 | H101 | H102 | 121.8° | 122.6° |
| C10 | C11 | C7 | H7 | 127.7° | 80.7° |
| C10 | C11 | H111 | H112 | 121.2° | 123.3° |
| C11 | C10 | C9 | H91C | 86.7° | 95.7° |
| C11 | C10 | C9 | H92C | 155.0° | 142.9° |
| C11 | C10 | H101 | H102 | 121.8° | 122.6° |
| C1 | C2 | C3 | C4 | 116.4° | 120.0° |
| C1 | C2 | C5 | H5 | 63.3° | 59.5° |
| C2 | C1 | H11C | H12C | 120.0° | 119.9° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | C3 | H31C | 39.7° | 180.0° |
| C1 | C2 | C3 | H32C | 80.3° | 60.0° |
| C1 | C2 | C3 | H33C | 159.8° | 60.0° |
| C1 | C2 | C4 | H41C | 50.0° | 60.0° |
| C1 | C2 | C4 | H42C | 170.0° | 60.0° |
| C1 | C2 | C4 | H43C | 70.0° | 179.9° |
| C3 | C2 | C5 | H5 | 175.4° | 60.5° |
| C3 | C2 | C1 | H11C | 121.1° | 64.9° |
| C3 | C2 | C1 | H12C | 1.0° | 55.0° |
| C3 | C2 | C1 | H13C | 119.0° | 175.1° |
| C2 | C3 | H31C | H32C | 120.0° | 120.1° |
| C2 | C3 | H31C | H33C | 120.0° | 120.0° |
| C2 | C3 | H32C | H33C | 120.0° | 120.0° |
| C3 | C2 | C4 | H41C | 66.6° | 180.0° |
| C3 | C2 | C4 | H42C | 53.4° | 60.0° |
| C3 | C2 | C4 | H43C | 173.4° | 60.0° |
| C4 | C2 | C5 | H5 | 54.3° | 179.5° |
| C4 | C2 | C1 | H11C | 122.8° | 175.1° |
| C4 | C2 | C1 | H12C | 117.1° | 65.0° |
| C4 | C2 | C1 | H13C | 2.9° | 55.1° |
| C4 | C2 | C3 | H31C | 76.7° | 60.0° |
| C4 | C2 | C3 | H32C | 163.3° | 60.0° |
| C4 | C2 | C3 | H33C | 43.3° | 180.0° |
| C2 | C4 | H41C | H42C | 120.0° | 120.0° |
| C2 | C4 | H41C | H43C | 120.0° | 120.0° |
| C2 | C4 | H42C | H43C | 120.0° | 120.0° |
| C15 | C14 | C13 | O7 | 115.9° | 118.1° |
| C15 | C14 | C13 | H14 | 122.0° | 118.0° |
| C15 | C14 | O7 | H14 | 122.9° | 123.9° |
| C15 | C14 | O7 | C21 | 87.5° | 150.0° |
| C14 | C15 | C16 | H16 | 102.6° | 141.7° |
| C14 | C15 | H151 | H152 | 122.2° | 123.2° |
| C15 | C14 | C13 | H131 | 154.8° | 81.9° |
| C15 | C14 | C13 | H132 | 87.8° | 155.9° |
| C13 | C14 | O7 | H14 | 126.2° | 123.9° |
| C13 | C14 | O7 | C21 | 161.6° | 97.8° |
| C13 | C14 | C15 | H151 | 85.0° | 153.9° |
| C13 | C14 | C15 | H152 | 157.0° | 82.9° |
| C14 | C13 | H131 | H132 | 122.8° | 122.2° |
| C14 | O7 | C21 | N4 | 6.2° | 0.0° |
| C14 | O7 | C21 | C29 | 176.0° | 179.7° |
| O7 | C14 | C15 | H151 | 164.3° | 88.0° |
| O7 | C14 | C15 | H152 | 46.3° | 35.2° |
| O7 | C14 | C13 | H131 | 38.9° | 36.2° |
| O7 | C14 | C13 | H132 | 156.3° | 86.0° |
| O7 | C21 | N4 | C29 | 177.8° | 179.7° |
| O7 | C21 | N4 | C22 | 173.5° | 179.9° |
| O7 | C21 | C29 | C24 | 176.7° | 179.8° |
| O7 | C21 | C29 | C28 | 0.7° | 0.0° |
| C21 | O7 | C14 | H14 | 35.4° | 26.1° |
| C21 | N4 | C22 | C23 | 4.9° | 0.1° |
| N4 | C21 | C29 | C24 | 1.2° | 0.5° |
| N4 | C21 | C29 | C28 | 178.5° | 179.7° |
| C21 | N4 | C22 | H22 | 175.1° | 180.0° |
| C29 | C21 | N4 | C22 | 4.3° | 0.2° |
| C21 | C29 | C24 | C23 | 1.4° | 0.4° |
| C21 | C29 | C24 | C28 | 177.4° | 179.8° |
| C21 | C29 | C24 | C25 | 178.3° | 179.7° |
| C21 | C29 | C28 | C27 | 177.3° | 179.2° |
| C21 | C29 | C28 | H28 | 2.6° | 0.0° |
| N4 | C22 | C23 | H22 | 180.0° | 180.0° |
| N4 | C22 | C23 | C24 | 2.2° | 0.0° |
| N4 | C22 | C23 | H23 | 177.8° | 179.9° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C29 | 0.9° | 0.2° |
| C22 | C23 | C24 | C25 | 177.8° | 180.0° |
| C23 | C24 | C29 | C25 | 177.0° | 179.8° |
| C23 | C24 | C29 | C28 | 176.1° | 179.7° |
| C23 | C24 | C25 | C26 | 172.7° | 180.0° |
| C24 | C23 | C22 | H22 | 177.8° | 180.0° |
| C23 | C24 | C25 | H25 | 7.3° | 0.0° |
| C29 | C24 | C25 | C26 | 4.2° | 0.2° |
| C24 | C29 | C28 | C27 | 0.1° | 0.6° |
| C29 | C24 | C23 | H23 | 179.1° | 179.8° |
| C29 | C24 | C25 | H25 | 175.8° | 179.8° |
| C24 | C29 | C28 | H28 | 180.0° | 179.8° |
| C25 | C24 | C29 | C28 | 0.9° | 0.1° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 6.5° | 0.0° |
| C25 | C24 | C23 | H23 | 2.2° | 0.0° |
| C24 | C25 | C26 | H26 | 173.5° | 180.0° |
| C29 | C28 | C27 | C26 | 2.2° | 0.8° |
| C29 | C28 | C27 | H28 | 180.0° | 179.2° |
| C29 | C28 | C27 | H27 | 177.8° | 179.7° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 5.5° | 0.5° |
| C25 | C26 | C27 | H27 | 174.5° | 180.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.5° |
| C27 | C26 | C25 | H25 | 173.5° | 180.0° |
| C26 | C27 | C28 | H28 | 177.7° | 180.0° |
| C28 | C27 | C26 | H26 | 174.5° | 179.4° |
| H9 | O9 | C32 | H32 | 87.4° | 59.5° |
| H32 | C32 | C30 | H301 | 173.5° | 172.3° |
| H32 | C32 | C30 | H302 | 55.3° | 51.7° |
| H32 | C32 | C31 | H311 | 67.2° | 51.7° |
| H32 | C32 | C31 | H312 | 174.3° | 172.3° |
| H18 | C18 | C19 | H191 | 134.1° | 156.9° |
| H18 | C18 | C19 | H192 | 15.9° | 32.3° |
| H18 | C18 | N3 | H3 | 174.1° | 160.9° |
| H201 | C20 | C19 | H191 | 26.2° | 37.7° |
| H201 | C20 | C19 | H192 | 92.0° | 86.8° |
| H202 | C20 | C19 | H191 | 143.5° | 159.5° |
| H202 | C20 | C19 | H192 | 25.4° | 35.0° |
| H16 | C16 | C15 | H151 | 137.4° | 99.9° |
| H16 | C16 | C15 | H152 | 19.4° | 23.4° |
| H151 | C15 | C14 | H14 | 41.2° | 35.9° |
| H152 | C15 | C14 | H14 | 76.8° | 159.1° |
| H131 | C13 | C14 | H14 | 83.2° | 160.1° |
| H132 | C13 | C14 | H14 | 34.2° | 37.9° |
| H5 | C5 | N1 | H1 | 147.7° | 145.0° |
| H7 | C7 | C8 | H81C | 94.6° | 145.5° |
| H7 | C7 | C8 | H82C | 23.3° | 24.0° |
| H7 | C7 | C11 | H111 | 7.7° | 37.6° |
| H7 | C7 | C11 | H112 | 111.1° | 160.9° |
| H81C | C8 | C9 | H91C | 35.9° | 0.0° |
| H81C | C8 | C9 | H92C | 82.4° | 121.5° |
| H82C | C8 | C9 | H91C | 153.9° | 121.4° |
| H82C | C8 | C9 | H92C | 35.6° | 0.0° |
| H111 | C11 | C10 | H101 | 102.3° | 85.1° |
| H111 | C11 | C10 | H102 | 16.1° | 37.6° |
| H112 | C11 | C10 | H101 | 16.6° | 38.3° |
| H112 | C11 | C10 | H102 | 134.9° | 160.9° |
| H91C | C9 | C10 | H101 | 33.3° | 23.0° |
| H91C | C9 | C10 | H102 | 151.7° | 145.6° |
| H92C | C9 | C10 | H101 | 84.9° | 98.4° |
| H92C | C9 | C10 | H102 | 33.4° | 24.3° |
| H11C | C1 | H12C | H13C | 120.0° | 120.1° |
| H31C | C3 | H32C | H33C | 120.0° | 120.0° |
| H41C | C4 | H42C | H43C | 120.0° | 119.9° |
| H22 | C22 | C23 | H23 | 2.2° | 0.0° |
| H25 | C25 | C26 | H26 | 6.5° | 0.1° |
| H28 | C28 | C27 | H27 | 2.3° | 0.5° |
| H26 | C26 | C27 | H27 | 5.5° | 0.0° |
